N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine

C22H28N2O2S — CID 166436234

IUPACN,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine
SMILESCCN(CC)CCn1cc(Sc2cccc(OC)c2)c2cc(OC)ccc21
InChIInChI=1S/C22H28N2O2S/c1-5-23(6-2)12-13-24-16-22(20-15-18(26-4)10-11-21(20)24)27-19-9-7-8-17(14-19)25-3/h7-11,14-16H,5-6,12-13H2,1-4H3
InChIKeyZPIZOVXMDZPRDZ-UHFFFAOYSA-N
MW384.55 g/mol
LogP5.15
Rot. Bonds9

About N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine

N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine (PubChem CID 166436234) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine
PubChem CID166436234
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine
SMILESCCN(CC)CCn1cc(Sc2cccc(OC)c2)c2cc(OC)ccc21
InChIInChI=1S/C22H28N2O2S/c1-5-23(6-2)12-13-24-16-22(20-15-18(26-4)10-11-21(20)24)27-19-9-7-8-17(14-19)25-3/h7-11,14-16H,5-6,12-13H2,1-4H3
InChIKeyZPIZOVXMDZPRDZ-UHFFFAOYSA-N
XLogP5.15
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine?
The IUPAC name of N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine (CID 166436234) is N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine is CCN(CC)CCn1cc(Sc2cccc(OC)c2)c2cc(OC)ccc21.
What is the InChIKey of N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine?
The InChIKey is ZPIZOVXMDZPRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-5-23(6-2)12-13-24-16-22(20-15-18(26-4)10-11-21(20)24)27-19-9-7-8-17(14-19)25-3/h7-11,14-16H,5-6,12-13H2,1-4H3.
What are the key properties of N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine?
N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine has a molecular weight of 384.55 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-methoxy-3-(3-methoxyphenyl)sulfanylindol-1-yl]ethanamine is sourced from PubChem (CID 166436234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).